ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
40643 | O=S1(=O)N=C(Nc2ccc3c(c2)OCO3)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=S1(=O)N=C(N4)c2ccccc21.c14ccc2c(c1)OCO2 |
40644 | COc1ccc(C)cc1NC1=NS(=O)(=O)c2ccccc21 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1=NS(=O)(=O)c2ccccc21.c13ccc(C)cc14.CO3 |
40645 | COc1cc(Cl)c(C)cc1NC1=NS(=O)(=O)c2ccccc21 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1=NS(=O)(=O)c2ccccc21.c13cc(Cl)c(C)cc14.CO3 |
40646 | Nc1c(Br)cc(Br)cc1S(N)(=O)=O | [N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | Nc1c(Br)cc(Br)cc1S(N)(=O)=O |
40647 | CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | [C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1] | c16ccc(Cl)cc1Cl.C14COC56O1.n13cncn1.CC4.C35 |
40650 | Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring1] | C14Oc2cc(O)cc(O)c2CC1O.Oc1ccc4cc1 |
40651 | Oc1ccc(C2Oc3cc(O)cc(O)c3C(O)C2O)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][Ring1][=N][O][C][=C][Ring2][Ring1][Ring2] | C14Oc2cc(O)cc(O)c2C(O)C1O.Oc1ccc4cc1 |
40652 | COc1ccc(NS(=O)(=O)c2ccccc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | S4(=O)(=O)c1ccccc1C.c13ccc5cc1.CO3.N45 |
40654 | CN(C)c1ccc(Oc2cc(C#N)cc(C#N)c2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C][=C][Ring1][P] | c14cc(C#N)cc(C#N)c1.c15ccc3cc1.CN5C.O34 |
40655 | Nc1nc(Cc2ccccc2)c(Br)c(=O)[nH]1 | [N][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][Ring1][#C] | Nc1nc3c(Br)c(=O)[nH]1.c14ccccc1.C34 |
40658 | CSc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1 | [C][S][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][P] | c15ccc(Cl)cc1.c16nnc7s1.C4C3=O.CS6.S47.N35 |
40660 | O=C(NCCN1CCOCC1)c1cc(=O)c2cc(Cl)ccc2[nH]1 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][N] | c16cc(=O)c2cc(Cl)ccc2[nH]1.N15CCOCC1.O=C36.C4C5.N34 |
40662 | CCOC(=O)N1CCCC2C1CCC(=O)N2c1ccccc1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCCC2C1CCC(=O)N26.c16ccccc1.C34=O.CC5.O35 |
40663 | NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=Ring1][#C][N][C][C][C][C][Ring1][S] | c15sc2nc3c(c6c2c1N)CCCC3.c16cccnc1.NC5=O |
40664 | NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=Ring1][#C][N][C][C][C][Ring1][#C] | c15sc2nc3c(c6c2c1N)CCC3.c16ccccc1.NC5=O |
40665 | CC(C)=CCCC1(C)OC(=O)N(Cc2cccnc2)C1(C)O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][Branch1][C][C][O] | C15(C)OC(=O)N4C1(C)O.c16cccnc1.C=3CC5.CC=3C.C46 |
40666 | O=C(NC1CC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)C(F)F | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F] | C17C2C=CC(C2)C18.C5C(F)(F)C(F)F.O=C47.C16CC1.C38=O.N46.O35 |
40667 | COc1ccc(CCNC(=O)c2nonc2NC(C)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc%10cc16.c19nonc18.C%10C7.C39=O.C4(C)=O.CO5.N37.N48.O6C |
40668 | COc1cccc(COc2ccc(Cl)cc2NC(C)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1] | c16ccc(Cl)cc17.c15cccc8c1.C3(C)=O.CO5.C48.O46.N37 |
40669 | Cc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.Cc1nonc15.C3(=O)C4.N35.S46 |
40671 | COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1C=Cc1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14C(=O)CC(C)(O)C5C1C=6.C=6c1ccccc1.C24=O.C35=O.CO2.O3C |
40672 | Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2cccc(Cl)c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][=Branch1] | c14nnc(C)n1NC3=O.Cc1cc(C)n4n1.c13cccc(Cl)c1 |
40673 | COC(=O)c1cn(-c2ccccc2)cc1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][O][C] | c15cn7cc16.c17ccccc1.C35=O.C46=O.CO3.O4C |
40674 | Cn1ncc(Cl)c1-c1nc(-c2nonc2N)no1 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][O][Ring1][O] | Cn1ncc(Cl)c13.c13nc4no1.c14nonc1N |
40676 | CC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
40677 | COc1cccc(C(=O)N2CCN(C(=O)c3ccncc3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.N14CCN5CC1.c18ccncc1.C47=O.C58=O.CO6 |
40678 | COc1ccccc1Nc1cc(=O)n(C)c(=O)n1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c13cc(=O)n(C)c(=O)n1C.c12ccccc14.CO2.N34 |
40679 | COc1ccc(C(=O)NC(C)c2cccs2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][O][C] | c14ccc7cc15.c18cccs1.C37=O.C68C.CO4.N36.O5C |
40680 | O=C(OC1CSc2nnnn2C1)c1ccco1 | [O][=C][Branch1][#C][O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | C14CSc2nnnn2C1.c15ccco1.O=C35.O34 |
40681 | O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cccs1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc17.c18ccccc1.c16cccs1.O=C26.C37=O.N25.N34.C48 |
40682 | Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc5cc1C.C16CCCN14.c17cccs1.C36=O.C47=O.N35 |
40683 | CCOC(=O)c1ccc(Nc2ncnc3c2cnn3CC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][=C][Ring2][Ring1][C] | c16ncnc2c1cnn29.c18ccc7cc1.C48=O.CC5.O45.N67.C9C |
40685 | COc1cccc(OC)c1C(=O)Nc1ccc(C)cn1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | c13cccc4c16.c15ccc(C)cn1.C26=O.CO3.O4C.N25 |
40686 | CNC(=O)CN(c1ccccc1C)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc1C.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
40687 | Cc1ccc(Cl)cc1N(CC(=O)N(C)C)S(C)(=O)=O | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc(Cl)cc15.C3C2=O.S4(C)(=O)=O.N345.N2(C)C |
40688 | Cc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S4(=O)=O)cc1.c15ccc(F)cc1.C3C(N)=O.N345 |
40689 | CNC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(Cl)cc1C.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
40690 | CNC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(C)cc1C.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
40691 | CCc1nc2c(cnn2-c2ccccc2)c(=O)n1Cc1ccccc1 | [C][C][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2c(cnn26)c(=O)n13.c16ccccc1.c15ccccc1.CC4.C35 |
40692 | COc1cc(C(=O)Nc2ccc(C)cn2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.c17ccc(C)cn1.C38=O.CO4.N37.O5C.O6C |
40694 | COc1ccc(CCc2nc(C)ccc2O)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][S][O][C] | c13ccc6cc14.c15nc(C)ccc1O.C6C5.CO3.O4C |
40695 | CC(C)C(CO)NC(=O)c1ccccc1Br | [C][C][Branch1][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.CC(C)C3CO.C24=O.N23 |
40696 | CC(=O)N(c1cccc2ccccc12)S(C)(=O)=O | [C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc2ccccc12.S4(C)(=O)=O.CC3=O.N345 |
40698 | COCC(=O)N(C)C1(c2nnnn2Cc2ccccc2)CCCCC1 | [C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][P][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][C] | C158CCCCC1.c18nnnn16.c17ccccc1.C4C3=O.N35C.CO4.C67 |
40699 | O=c1ccc2cc(O)c(OCc3ccccc3)cc2o1 | [O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][O][Ring2][Ring1][Ring1] | O=c1ccc2cc(O)c5cc2o1.c16ccccc1.O45.C46 |
40700 | CC(=O)Nc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][=Branch1][C][Branch1][C][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc(C)cc1.c16ccc7cc1.CC3=O.N457.C4(C)=O.N36 |
40701 | CC1(C)OC2C(CO)OC(n3ncc(=O)[nH]c3=O)C2O1 | [C][C][Branch1][C][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Ring1][#C][O][Ring2][Ring1][Ring1] | CC1(C)OC2C4OC5C2O1.n15ncc(=O)[nH]c1=O.C4O |
40702 | O=C(NCC1CCN(C(=O)c2cccs2)CC1)c1cccs1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | C18CCN4CC1.c17cccs1.c16cccs1.O=C36.C47=O.N35.C58 |
40703 | Cc1[nH]nc(O)c1C(c1ccccc1Cl)c1c(O)n[nH]c1C | [C][C][NH1][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C] | Cc1[nH]nc(O)c12.c13ccccc1Cl.c14c(O)n[nH]c1C.C234 |
40704 | CN1C(=O)NC(c2ccc3c(c2)OCO3)C2=C1COC2=O | [C][N][C][=Branch1][C][=O][N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][S][C][O][C][Ring1][Branch1][=O] | CN1C(=O)NC4C2=C1COC2=O.c14ccc2c(c1)OCO2 |
40705 | COc1ccc(CC(=O)NC(O)C(Cl)(Cl)Cl)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][S][O][C] | c13ccc6cc14.C5(O)C(Cl)(Cl)Cl.C6C2=O.CO3.N25.O4C |
40707 | CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CN1C(=O)C2(OCC4(C)CO2)c2ccccc21.c14ccccc1 |
40709 | c1nnc2c3c4c(sc3n3cnnc3n12)CCCC4 | [C][=N][N][=C][C][C][=C][Branch1][P][S][C][=Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][N][Ring1][#C][Ring1][N][C][C][C][C][Ring1][=C] | c1nnc2c3c4c(sc3n3cnnc3n12)CCCC4 |
40710 | O=C1NC(c2cc(=O)[nH]c(=O)[nH]2)Nc2sc3c(c21)CCCC3 | [O][=C][N][C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][Ring1][P][C][C][C][C][Ring1][#Branch1] | O=C1NC4Nc2sc3c(c21)CCCC3.c14cc(=O)[nH]c(=O)[nH]1 |
40711 | O=c1ccc(=O)n(-c2ccc3nnc(C(F)(F)F)n3n2)[nH]1 | [O][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][NH1][Ring2][Ring1][Ring2] | c15ccc2nnc4n2n1.O=c1ccc(=O)n5[nH]1.C4(F)(F)F |
40712 | CS(=O)(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)Cl | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][Cl] | N13C2C=CC(C2)C145.CS3(=O)=O.C4(F)(F)F.C5(F)(F)Cl |
40713 | CC(=O)N(Cc1ccccc1)c1cccc2ccc(O)cc12 | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1] | c15cccc2ccc(O)cc12.c16ccccc1.CC3=O.N345.C46 |
40714 | COC(=O)C1=C(C)NC(=O)NC1c1c(OC)ccc2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | C3(=O)C1=C(C)NC(=O)NC15.c15c4ccc2ccccc12.CO3.O4C |
40715 | O=C1CN=C(c2ccccc2)c2cc3c(cc2N1)OCCO3 | [O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][C][O][Ring1][=Branch2] | O=C1CN=C(c2ccccc2)c2cc3c(cc2N1)OCCO3 |
40716 | COC(=O)Nc1nc(SCc2ccccc2)ns1 | [C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][=N] | c16nc8ns1.c17ccccc1.C34=O.CO3.N46.S58.C57 |
40717 | OC1(C#Cc2ccccc2)c2ccccc2-c2ncccc21 | [O][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | OC1(C#Cc2ccccc2)c2ccccc2-c2ncccc21 |
40718 | O=C1c2ccccc2NC2Sc3ccccc3N12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][Ring1][=Branch2] | O=C1c2ccccc2NC2Sc3ccccc3N12 |
40719 | COc1nn2c(=O)c3ccccc3nc2c2ccccc12 | [C][O][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14nn2c(=O)c3ccccc3nc2c2ccccc12.CO4 |
40720 | CCC1CCCCN1C(=O)c1cccc(Cl)c1 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C14CCCCN12.c13cccc(Cl)c1.C23=O.CC4 |
40721 | CC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1] | n15c(C)nc(=O)c6c1C.c14ccc5cc1.c16ccccc1.CC4=O |
40722 | Cc1ccc(OCC(=O)Nc2ccccn2)c(Cl)c1 | [C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Cc1ccc5c(Cl)c1.c16ccccn1.C4C3=O.O45.N36 |
40723 | Cc1cc(S(=O)(=O)NCc2ccco2)c(C)cc1Br | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring1][P][Br] | Cc1cc(S4(=O)=O)c(C)cc1Br.c15ccco1.N34.C35 |
40724 | CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(Cl)c6c1.C2(=O)C3.C6(F)(F)F.S4(C)(=O)=O.N345.CN2 |
40726 | CC1=NC(C#N)N(C(=O)c2ccccc2)c2ccccc21 | [C][C][=N][C][Branch1][Ring1][C][#N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC1=NC(C#N)N3c2ccccc21.c14ccccc1.C34=O |
40727 | COc1ccc(CNC(=O)c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c14ccc8cc15.c17ccccc1.C37=O.CO4.C68.N36.O5C |
40728 | CCOC(=O)c1c(C)oc2ccc(OC)c(OC(C)=O)c12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][S][Ring1][N] | c18c(C)oc2ccc6c7c12.C38=O.C4(C)=O.CC5.O35.O6C.O47 |
40729 | COc1cc(C2Nc3ccccc3NC3=C2C(=O)NC3)ccc1O | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O] | C15Nc2ccccc2NC2=C1C(=O)NC2.c14cc5ccc1O.CO4 |
40730 | CC(=O)NC(Nc1ncc(C)s1)(C(F)(F)F)C(F)(F)F | [C][C][=Branch1][C][=O][N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C34(C(F)(F)F)C(F)(F)F.c15ncc(C)s1.CC2=O.N23.N45 |
40731 | CCC(=O)NC(Nc1ncc(C)s1)(C(F)(F)F)C(F)(F)F | [C][C][C][=Branch1][C][=O][N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C34(C(F)(F)F)C(F)(F)F.c15ncc(C)s1.CCC2=O.N23.N45 |
40732 | CC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F | [C][C][=Branch1][C][=O][N][C][Branch1][N][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C34(C(F)(F)F)C(F)(F)F.c15cc(C)on1.CC2=O.N23.N45 |
40733 | O=c1c2c3c(sc2nc2ccc(N4CCOCC4)nn12)CCCC3 | [O][=C][C][C][=C][Branch2][Ring1][O][S][C][=Ring1][Branch1][N][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][N][C][C][C][C][Ring2][Ring1][Branch1] | O=c1c2c3c(sc2nc2ccc5nn12)CCCC3.N15CCOCC1 |
40734 | Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c15ccccc18.c16cccnc1.C37=O.C48=O.N35.N46 |
40737 | CCOC(=O)c1c(C)nc(C)c2c1c(O)cc1c(C(C)=O)c(C)oc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][Branch1][C][O][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][O][C][=Ring1][=Branch2][Ring1][=C] | c15c(C)nc(C)c2c1c(O)cc1c6c(C)oc12.C35=O.C6(C)=O.CC4.O34 |
40738 | Cc1ccccc1-n1c(=O)c2ccccc2n2c(=O)[nH]nc12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][N][=C][Ring1][#C][Ring1][=Branch1] | n13c(=O)c2ccccc2n2c(=O)[nH]nc12.Cc1ccccc13 |
40739 | CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1 | [C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(Cl)cc1.c14cccnc1.CC3C2=O.S35.N24 |
40740 | Cc1ccc(SCC(=O)NCc2ccccn2)cc1 | [C][C][=C][C][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc7cc1.c16ccccn1.C5C3=O.S57.N34.C46 |
40741 | N#Cc1c(-c2ccccc2)nn(Cc2ccccc2)c1N | [N][#C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][C][N] | N#Cc1c5nn3c1N.c15ccccc1.c14ccccc1.C34 |
40742 | COC(=O)c1c([S+](N)[O-])c2ccccc2n1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][N][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C] | c14c([S+](N)[O-])c2ccccc2n1C.C34=O.CO3 |
40743 | C=CCn1c(=NC(=O)CC)n(CC=C)c2ccccc21 | [C][=C][C][N][C][=Branch1][Branch2][=N][C][=Branch1][C][=O][C][C][N][Branch1][Ring2][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n13c(=NC(=O)CC)n4c2ccccc21.C=CC3.C4C=C |
40744 | COC(=O)CCc1c(-c2ccccc2)nc2ccccn12 | [C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | c14c5nc2ccccn12.c15ccccc1.C3(=O)CC4.CO3 |
40745 | CC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1cc(C)ccc1C.c15ccc4cc1.CC5=O.N34 |
40747 | Cc1ccccc1C(=O)N1CCC(C(=O)NC(C)C)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N] | Cc1ccccc16.N12CCC5CC1.C26=O.C35=O.C4(C)C.N34 |
40748 | COc1cc2ncc(-c3nnnn3-c3ccccc3)c(C)c2cc1OC | [C][O][C][=C][C][=N][C][=C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C] | c14cc2ncc7c(C)c2cc15.c17nnnn16.c16ccccc1.CO4.O5C |
40750 | COC1(OC)C(C#N)(C#N)C2(C(=O)Nc3ccccc32)C1(OC)OC | [C][O][C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1][Branch1][Ring1][O][C][O][C] | C145C67C2(C(=O)Nc3ccccc32)C1(C#N)C#N.CO4.O5C.O6C.O7C |
40751 | COc1ccc(C=CC2CC=CC(OC)(OC)C2(C#N)C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][C][C][=C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Ring1][#Branch2][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][=Branch1] | C=6C1CC=CC34C1(C#N)C#N.c15ccc(C=6)cc1.CO5.O3C.O4C |
40752 | COc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13ccccc15.c14ccc6cc1.C25=O.C6(N)=O.CO3.N24 |
40754 | Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2cccnc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c(S6(=O)=O)c(C)c1.c17cccnc1.C4C3=O.N46.N35.C57 |
40755 | COC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc(S6(=O)=O)cc1.C17CCCC1.C3(=O)C4.CO3.O45.N67 |
40756 | CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(F)cc1.c16ccccc1.C2(=O)C4.CN23.C36.N45 |
40757 | Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S6(=O)=O)cc1.c17ccncc1.C4C3=O.N46.N35.C57 |
40758 | O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc(Cl)cc1.N12CCOCC1.O=C2C3.N34 |
40759 | COC(=O)n1c(SC)nc2sc3c(c2c1=O)CC(C)(C)OC3 | [C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][S][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][O][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O] | C4(=O)n1c5nc2sc3c(c2c1=O)CC(C)(C)OC3.CO4.S5C |
40760 | Cc1csc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)n1 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][=N][Ring2][Ring1][Branch1] | Cc1csc6n1.c17nc8c[nH]1.c18ccccc1.C4(=O)C5.N46.S57 |
40761 | Cn1cnc2c([nH]c3ccc(Br)cc32)c1=O | [C][N][C][=N][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=O] | Cn1cnc2c([nH]c3ccc(Br)cc32)c1=O |
40762 | CCOC(=O)c1c(C)n(C)c2cc3c(cc12)oc(=O)n3C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][Branch2][C] | c16c(C)n(C)c2cc3c(cc12)oc(=O)n3C.C46=O.CC5.O45 |
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